GENERAL INFO

Title: 000155260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1188.07284079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2620 -3.6230 0.9650 4.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6772 -156.4538 -153.1880 -0.6360 -6.2570 -3.0030

JOB |

Energies

Energy Value Units
SCF Done: -1188.07278399 Eh
Zero-point correction 0.380692 Eh
Thermal correction to Energy 0.405002 Eh
Thermal correction to Enthalpy 0.405946 Eh
Thermal correction to Gibbs Free Energy 0.326755 Eh
Sum of electronic and zero-point Energies -1187.692091 Eh
Sum of electronic and thermal Energies -1187.667782 Eh
Sum of electronic and thermal Enthalpies -1187.666838 Eh
Sum of electronic and thermal Free Energies -1187.746029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0719 3.8898 0.3698 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3683 -154.8514 -153.2984 -2.4392 7.6597 3.3851

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